[4-(difluoromethoxy)-3-ethoxyphenyl]methyl 4-(dimethylsulfamoyl)benzoate

C19H21F2NO6S — CID 39974758

IUPAC[4-(difluoromethoxy)-3-ethoxyphenyl]methyl 4-(dimethylsulfamoyl)benzoate
SMILESCCOc1cc(COC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)ccc1OC(F)F
InChIInChI=1S/C19H21F2NO6S/c1-4-26-17-11-13(5-10-16(17)28-19(20)21)12-27-18(23)14-6-8-15(9-7-14)29(24,25)22(2)3/h5-11,19H,4,12H2,1-3H3
InChIKeyVYEWGTKSNPTIAR-UHFFFAOYSA-N
MW429.44 g/mol
LogP3.29
Rot. Bonds9

About [4-(difluoromethoxy)-3-ethoxyphenyl]methyl 4-(dimethylsulfamoyl)benzoate

[4-(difluoromethoxy)-3-ethoxyphenyl]methyl 4-(dimethylsulfamoyl)benzoate (PubChem CID 39974758) has the molecular formula C19H21F2NO6S and a molecular weight of 429.44 g/mol. Its IUPAC name is [4-(difluoromethoxy)-3-ethoxyphenyl]methyl 4-(dimethylsulfamoyl)benzoate.

Molecular Properties

Compound Name[4-(difluoromethoxy)-3-ethoxyphenyl]methyl 4-(dimethylsulfamoyl)benzoate
PubChem CID39974758
Molecular FormulaC19H21F2NO6S
Molecular Weight429.44 g/mol
Exact Mass429.11
IUPAC Name[4-(difluoromethoxy)-3-ethoxyphenyl]methyl 4-(dimethylsulfamoyl)benzoate
SMILESCCOc1cc(COC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)ccc1OC(F)F
InChIInChI=1S/C19H21F2NO6S/c1-4-26-17-11-13(5-10-16(17)28-19(20)21)12-27-18(23)14-6-8-15(9-7-14)29(24,25)22(2)3/h5-11,19H,4,12H2,1-3H3
InChIKeyVYEWGTKSNPTIAR-UHFFFAOYSA-N
XLogP3.29
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.44
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

Ethyl 3-methoxy-4-[(phenylsulfonyl)oxy]benzoate
CID 1732090
3-(Diethylsulfamoyl)benzoic acid [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] ester
CID 2562489
[3-(Dimethylsulfamoyl)phenyl]methyl 1,3-benzodioxole-5-carboxylate
CID 2562779
2-Methoxy-4-(3-(4-(nitrooxy)butoxy)-3-oxoprop-1-enyl)phenyl-4-sulfamoylbenzoate
CID 24816432
4-(Nitrooxy)butyl 3-(3-methoxy-4-(3-(4-sulfamoylphenyl)propanoyloxy)phenyl)acrylate
CID 54584667
(3,4-Dimethoxyphenyl)methyl 4-piperidin-1-ylsulfonylbenzoate
CID 9097064
2-Methoxyphenyl 3-[(diethylamino)sulfonyl]-4-methoxybenzoate
CID 1079067
1,3-Benzodioxol-5-ylmethyl 4-(1-piperidinylsulfonyl)benzoate
CID 1116390
1,3-Benzodioxol-5-ylmethyl 4-(1-pyrrolidinylsulfonyl)benzoate
CID 1304906
1,3-Benzodioxol-5-ylmethyl 4-(4-methylpiperidin-1-yl)sulfonylbenzoate
CID 2104605
(2-Methoxyphenyl) 4-(dimethylsulfamoyl)benzoate
CID 2394821
(3-Morpholin-4-ylsulfonylphenyl)methyl 3-methoxy-4-(2-methylpropoxy)benzoate
CID 16301474

Frequently Asked Questions

What is the IUPAC name of [4-(difluoromethoxy)-3-ethoxyphenyl]methyl 4-(dimethylsulfamoyl)benzoate?
The IUPAC name of [4-(difluoromethoxy)-3-ethoxyphenyl]methyl 4-(dimethylsulfamoyl)benzoate (CID 39974758) is [4-(difluoromethoxy)-3-ethoxyphenyl]methyl 4-(dimethylsulfamoyl)benzoate.
What is the SMILES notation for [4-(difluoromethoxy)-3-ethoxyphenyl]methyl 4-(dimethylsulfamoyl)benzoate?
The canonical SMILES for [4-(difluoromethoxy)-3-ethoxyphenyl]methyl 4-(dimethylsulfamoyl)benzoate is CCOc1cc(COC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)ccc1OC(F)F.
What is the InChIKey of [4-(difluoromethoxy)-3-ethoxyphenyl]methyl 4-(dimethylsulfamoyl)benzoate?
The InChIKey is VYEWGTKSNPTIAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F2NO6S/c1-4-26-17-11-13(5-10-16(17)28-19(20)21)12-27-18(23)14-6-8-15(9-7-14)29(24,25)22(2)3/h5-11,19H,4,12H2,1-3H3.
What are the key properties of [4-(difluoromethoxy)-3-ethoxyphenyl]methyl 4-(dimethylsulfamoyl)benzoate?
[4-(difluoromethoxy)-3-ethoxyphenyl]methyl 4-(dimethylsulfamoyl)benzoate has a molecular weight of 429.44 g/mol, XLogP of 3.29, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(difluoromethoxy)-3-ethoxyphenyl]methyl 4-(dimethylsulfamoyl)benzoate is sourced from PubChem (CID 39974758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).